Approaching the Basis Set Limit of CCSD(T) Energies for Large Molecules with Local Natural Orbital Coupled-Cluster Methods | Journal of Chemical Theory and Computation
Assessment of CCSD(T), MP2, and DFT methods for the calculations of structures and interaction energies of the peptide backbone with water molecules - ScienceDirect
Optimized geometries of C 6 H 5 CCHÁ Á ÁH 2 S at MP2/aug-cc-pVDZ level. | Download Scientific Diagram
arXiv:2308.06079v2 [physics.chem-ph] 22 Sep 2023
Geometry optimization (OPTG) [Molpro manual]
Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives | Journal of Chemical Theory and Computation
Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives | Journal of Chemical Theory and Computation
Combined FTIR/Raman spectroscopic studies and ab initio electronic structure calculations of Dithiothreitol - ScienceDirect
Optimized geometrical parameters (bond lengths (R) and bond angles (A)) | Download Scientific Diagram
Linear polarizabilities and second hyperpolarizabilities of streptocyanines: Results from broken‐Symmetry DFT and new CCSD(T) benchmarks - Xu - 2018 - Journal of Computational Chemistry - Wiley Online Library
Model Chemistries
MP2 and CCSD(T) potential energy curves for the T-shaped configuration... | Download Scientific Diagram
A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model | Journal of Chemical Theory and Computation
Lecture 7: Coupled-cluster theory
Full article: Can G4-like composite Ab Initio methods accurately predict vibrational harmonic frequencies?
Molecules | Free Full-Text | Molecular Understanding and Practical In Silico Catalyst Design in Computational Organocatalysis and Phase Transfer Catalysis—Challenges and Opportunities
MOLPRO
Canonical and DLPNO-Based G4(MP2)XK-Inspired Composite Wave Function Methods Parametrized against Large and Chemically Diverse Training Sets: Are They More Accurate and/or Robust than Double-Hybrid DFT? - Abstract - Europe PMC
Linear-Scaling Local Natural Orbital CCSD(T) Approach for Open-Shell Systems: Algorithms, Benchmarks, and Large-Scale Applications | Journal of Chemical Theory and Computation
MP2, CCSD(T), and Density Functional Theory Study of the 2-Butyl Cation: New Insight into the Methyl- and Hydrogen-Bridged Structures | The Journal of Physical Chemistry A
Geometry optimization (OPTG) [Molpro manual]
Scaled MP3 Non‐Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data - Pitoňák - 2009 - ChemPhysChem - Wiley Online Library
Results of CCSD and CCSD(T) calculations for the permanganate ion.... | Download Scientific Diagram
MP2, CCSD(T), and Density Functional Theory Study of the 2-Butyl Cation: New Insight into the Methyl- and Hydrogen-Bridged Structures | The Journal of Physical Chemistry A
MP2, CCSD(T), and Density Functional Theory Study of the 2-Butyl Cation: New Insight into the Methyl- and Hydrogen-Bridged Structures | The Journal of Physical Chemistry A